(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C28H38O4 — CID 72703678

IUPAC(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@@H]1[C@H]([C@H]2OC(=O)[C@@H](C)[C@H]2C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIInChI=1S/C28H38O4/c1-14-15(2)26(30)32-24(14)25-16(3)23-22(31-25)13-21-19-7-6-17-12-18(29)8-10-27(17,4)20(19)9-11-28(21,23)5/h8,10,12,14-16,19-25H,6-7,9,11,13H2,1-5H3/t14-,15+,16+,19-,20+,21+,22+,23+,24+,25-,27+,28+/m1/s1
InChIKeyJCDWJZKYFNMRNW-XXXHITNPSA-N
MW438.61 g/mol
LogP5.12
Rot. Bonds1

About (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 72703678) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID72703678
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@@H]1[C@H]([C@H]2OC(=O)[C@@H](C)[C@H]2C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIInChI=1S/C28H38O4/c1-14-15(2)26(30)32-24(14)25-16(3)23-22(31-25)13-21-19-7-6-17-12-18(29)8-10-27(17,4)20(19)9-11-28(21,23)5/h8,10,12,14-16,19-25H,6-7,9,11,13H2,1-5H3/t14-,15+,16+,19-,20+,21+,22+,23+,24+,25-,27+,28+/m1/s1
InChIKeyJCDWJZKYFNMRNW-XXXHITNPSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 72703678) is (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@@H]1[C@H]([C@H]2OC(=O)[C@@H](C)[C@H]2C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12.
What is the InChIKey of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is JCDWJZKYFNMRNW-XXXHITNPSA-N. The full InChI is InChI=1S/C28H38O4/c1-14-15(2)26(30)32-24(14)25-16(3)23-22(31-25)13-21-19-7-6-17-12-18(29)8-10-27(17,4)20(19)9-11-28(21,23)5/h8,10,12,14-16,19-25H,6-7,9,11,13H2,1-5H3/t14-,15+,16+,19-,20+,21+,22+,23+,24+,25-,27+,28+/m1/s1.
What are the key properties of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 438.61 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 72703678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).